PRD_001110
概要
| 名称: | N-[(2R)-1-{[(2S,3S)-5-{[(2R)-1-{[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino}-3-chloro-1-oxopropan-2-yl]amino}-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide |
| 組成式: | C31 H43 Cl N6 O6 |
| 電荷: | 0 |
| 化学式量: | 631.163 |
| 分子種別: | peptide-like |
| ポリマー配列: | 6PC, DVA, PSA, C22, LEU, NH2 |
| 非ポリマー要素: | |
| BIRDクラス: | Enzyme inhibitor |
| PDB中の表現: | single molecule |
| Families: | FAM_000343 |
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-[(2R)-1-{[(2S,3S)-5-{[(2R)-1-{[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino}-3-chloro-1-oxopropan-2-yl]amino}-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino}-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide |
| OpenEye OEToolkits | 1.7.2 | N-[(2R)-1-[[(2S,3S)-5-[[(2R)-1-[[(2S)-1-azanyl-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-3-chloranyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-5-oxidanylidene-1-phenyl-pentan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]pyridine-2-carboxamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CC(=O)NC(C(=O)NC(C(=O)N)CC(C)C)CCl)C(C)C)c2ncccc2 |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](NC(=O)[C@H](CCl)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)c2ccccn2)C(C)C)C(N)=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](NC(=O)[CH](CCl)NC(=O)C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](NC(=O)c2ccccn2)C(C)C)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CCl)NC(=O)C[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@@H](C(C)C)NC(=O)c2ccccn2)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(C)CC(C(=O)N)NC(=O)C(CCl)NC(=O)CC(C(Cc1ccccc1)NC(=O)C(C(C)C)NC(=O)c2ccccn2)O |
| InChI | InChI | 1.03 | InChI=1S/C31H43ClN6O6/c1-18(2)14-23(28(33)41)37-30(43)24(17-32)35-26(40)16-25(39)22(15-20-10-6-5-7-11-20)36-31(44)27(19(3)4)38-29(42)21-12-8-9-13-34-21/h5-13,18-19,22-25,27,39H,14-17H2,1-4H3,(H2,33,41)(H,35,40)(H,36,44)(H,37,43)(H,38,42)/t22-,23-,24-,25-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | AWQGEUFVOMSATO-HOMAGXEVSA-N |
